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- W2051710461 abstract "We report a systematic theoretical study on the growth pattern and electronic properties of acetonitrile clusters [(CH3CN)n (n=1,9,12)] using density functional approach at the B3LYP∕6-31++G(d,p) level. Although we have considered a large number of configurations for each cluster, the stability of the lowest energy isomer was verified from the Hessian calculation. It is found that the lowest energy isomer of the dimer adopts an antiparallel configuration. For trimer and tetramer, cyclic ring structures were found to be favored over the dipole stabilized structure. In general, it is found that the intermolecular CH⋯N interactions play a significant role in the stabilization of the cyclic layered geometry of acetonitrile clusters. A critical comparison between trimer and tetramer clusters suggests that the three member cyclic ring is more stable than four member rings. The growth motif for larger clusters (n=5–9,12) follows a layered pattern consisting of three or four membered rings, which, in fact, is used as the building block. Based on the stability analysis, it is found that clusters with an even number of molecular entities are more stable than the odd clusters, except trimer and nonamer. The exceptional stability of these two clusters is attributed to the formation of trimembered cyclic rings, which have been found to form the building blocks for larger clusters." @default.
- W2051710461 created "2016-06-24" @default.
- W2051710461 creator A5058956330 @default.
- W2051710461 creator A5068984961 @default.
- W2051710461 date "2008-06-04" @default.
- W2051710461 modified "2023-09-27" @default.
- W2051710461 title "Growth pattern and electronic properties of acetonitrile clusters: A density functional study" @default.
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- W2051710461 doi "https://doi.org/10.1063/1.2932099" @default.
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